3-Ethynylaniline

• Catalog Number: ACM54060309
• Product Name: 3-Ethynylaniline
• CAS: 54060-30-9
• Category: Alkynes
• IUPAC Name: 3-ethynylaniline
• Molecular Weight: 117.15g/mol
• Molecular Formula: C8H7N
• Canonical SMILES: C#CC1=CC(=CC=C1)N
• InChI: InChI=1S/C8H7N/c1-2-7-4-3-5-8(9)6-7/h1,3-6H,9H2
• InChI Key: NNKQLUVBPJEUOR-UHFFFAOYSA-N
• Complexity: 131
• Covalently-Bonded Unit Count: 1
• EC Number: 258-944-6
• Exact Mass: 117.057849g/mol
• Formal Charge: 0
• Hazard Statements: H226-H304-H315-H319-H351
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Heavy Atom Count: 9
• Monoisotopic Mass: 117.057849g/mol
• RIDADR: UN 1993BE 3 / PGII
• Rotatable Bond Count: 1
• Symbol: GHS02
• XLogP3: 1.3